4ZBE
Crystal structure of KPC-2 beta-lactamase complexed with avibactam
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1272 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.315, 66.695, 73.208 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.600 - 1.800 |
| R-factor | 0.15569 |
| Rwork | 0.152 |
| R-free | 0.21912 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rxw |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.770 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.053 | 0.444 |
| Number of reflections | 22206 | |
| <I/σ(I)> | 15.7 | 1.9 |
| Completeness [%] | 93.2 | 88.2 |
| Redundancy | 2.9 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20% PEG6000, 100 mM potassium thiocyanate, 100 mM citrate, pH 4.0, crystals soaked for 8 minutes with 5 mM avibactam in mother liquor (25% PEG600, 100 mM citrate, pH 5.0) |
